4-Bromo-2-[5-bromo-3-(1,2-dimethyl-2-bicyclo[3.1.0]hexanyl)-2-hydroxy-6-methylphenyl]-6-(1,2-dimethyl-2-bicyclo[3.1.0]hexanyl)-3-methylphenol
| Internal ID | efc2d23e-d61a-4d5d-babd-e823e2829ac4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 4-bromo-2-[5-bromo-3-(1,2-dimethyl-2-bicyclo[3.1.0]hexanyl)-2-hydroxy-6-methylphenyl]-6-(1,2-dimethyl-2-bicyclo[3.1.0]hexanyl)-3-methylphenol |
| SMILES (Canonical) | CC1=C(C=C(C(=C1C2=C(C(=CC(=C2C)Br)C3(CCC4C3(C4)C)C)O)O)C5(CCC6C5(C6)C)C)Br |
| SMILES (Isomeric) | CC1=C(C=C(C(=C1C2=C(C(=CC(=C2C)Br)C3(CCC4C3(C4)C)C)O)O)C5(CCC6C5(C6)C)C)Br |
| InChI | InChI=1S/C30H36Br2O2/c1-15-21(31)11-19(27(3)9-7-17-13-29(17,27)5)25(33)23(15)24-16(2)22(32)12-20(26(24)34)28(4)10-8-18-14-30(18,28)6/h11-12,17-18,33-34H,7-10,13-14H2,1-6H3 |
| InChI Key | WNXJPDLXUDICTR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H36Br2O2 |
| Molecular Weight | 588.40 g/mol |
| Exact Mass | 588.10616 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 10.30 |
| Atomic LogP (AlogP) | 9.06 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 4-Bromo-2-[5-bromo-3-(1,2-dimethyl-2-bicyclo[3.1.0]hexanyl)-2-hydroxy-6-methylphenyl]-6-(1,2-dimethyl-2-bicyclo[3.1.0]hexanyl)-3-methylphenol](https://plantaedb.com/storage/docs/compounds/2023/11/03905c00-8614-11ee-ba99-5d812f2aa11b.jpg "2D Structure of 4-Bromo-2-[5-bromo-3-(1,2-dimethyl-2-bicyclo[3.1.0]hexanyl)-2-hydroxy-6-methylphenyl]-6-(1,2-dimethyl-2-bicyclo[3.1.0]hexanyl)-3-methylphenol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | - | 0.5416 | 54.16% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7249 | 72.49% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.8447 | 84.47% |
| OATP1B3 inhibitior | + | 0.9338 | 93.38% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9863 | 98.63% |
| P-glycoprotein inhibitior | + | 0.6579 | 65.79% |
| P-glycoprotein substrate | - | 0.8324 | 83.24% |
| CYP3A4 substrate | + | 0.5672 | 56.72% |
| CYP2C9 substrate | + | 0.7912 | 79.12% |
| CYP2D6 substrate | + | 0.3970 | 39.70% |
| CYP3A4 inhibition | - | 0.7986 | 79.86% |
| CYP2C9 inhibition | + | 0.5152 | 51.52% |
| CYP2C19 inhibition | - | 0.6879 | 68.79% |
| CYP2D6 inhibition | - | 0.9008 | 90.08% |
| CYP1A2 inhibition | + | 0.5910 | 59.10% |
| CYP2C8 inhibition | + | 0.5315 | 53.15% |
| CYP inhibitory promiscuity | + | 0.5737 | 57.37% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.5701 | 57.01% |
| Carcinogenicity (trinary) | Danger | 0.4474 | 44.74% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | - | 0.7378 | 73.78% |
| Skin irritation | - | 0.7361 | 73.61% |
| Skin corrosion | - | 0.9561 | 95.61% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8766 | 87.66% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5431 | 54.31% |
| skin sensitisation | - | 0.8184 | 81.84% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8940 | 89.40% |
| Acute Oral Toxicity (c) | III | 0.5845 | 58.45% |
| Estrogen receptor binding | + | 0.8047 | 80.47% |
| Androgen receptor binding | + | 0.7089 | 70.89% |
| Thyroid receptor binding | + | 0.6802 | 68.02% |
| Glucocorticoid receptor binding | + | 0.7585 | 75.85% |
| Aromatase binding | + | 0.7445 | 74.45% |
| PPAR gamma | + | 0.6810 | 68.10% |
| Honey bee toxicity | - | 0.9621 | 96.21% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.22% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.74% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.52% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.10% | 89.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.84% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.77% | 94.45% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 86.62% | 91.79% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.40% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.75% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.72% | 91.49% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.68% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.16% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.05% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.17% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 73063882 |
| LOTUS | LTS0077781 |
| wikiData | Q105309356 |